Summary

IMPPAT Phytochemical identifier: IMPHY006796

Phytochemical name: Mammea B/AC

Synonymous chemical names:
mammea b/ac

External chemical identifiers:
CID:44546134, ChEMBL:CHEMBL453875, ChEBI:174801, ZINC:ZINC000014586031

---

Chemical structure information

SMILES:
CCCC(=O)c1c(O)c(CC=C(C)C)c2c(c1O)c(CCC)cc(=O)o2

InChI:
InChI=1S/C21H26O5/c1-5-7-13-11-16(23)26-21-14(10-9-12(3)4)19(24)18(15(22)8-6-2)20(25)17(13)21/h9,11,24-25H,5-8,10H2,1-4H3

InChIKey:
HDHKEYMZRICGLG-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)ccO)cCC=CC)C))))ccc6O))cCCC)))cc=O)o6

Functional groups:
CC=C(C)C, c=O, cC(C)=O, cO, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.739

---

Chemical structure download